# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 23:40:46 2021
#   Inital geometry file: a 194 line input string
#   Ligand name: N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c3cccc(I)c3)C(N)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 A89  A89  N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide  peptide  77  46  .  2022-03-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A89
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 A89  C23  C   C     0   0.560  19.0439   1.3302   -2.5890
 A89  C24  C   CR6   0   0.002  20.1771   2.0513   -3.2365
 A89  C25  C   CR16  0  -0.351  20.0847   2.6215   -4.5019
 A89  C26  C   CR6   0   0.181  21.1583   3.2720   -5.1048
 A89  C27  C   CR6   0  -0.181  22.3472   3.3329   -4.3777
 A89  C28  C   CR16  0  -0.203  22.4680   2.7684   -3.1154
 A89  C29  C   CR16  0  -0.285  21.3844   2.1214   -2.5499
 A89  C30  C   CH3   0  -0.724  21.0054   3.8572   -6.4750
 A89  O7   O   O     0  -0.476  19.2330   0.5253   -1.6868
 A89  BR   BR  BR    0  -0.029  23.8563   4.1944   -5.1136
 A89  N1   N   NH1   0  -0.689  17.8062   1.5885   -3.0544
 A89  C9   C   CH1   0  -0.143  16.6343   0.9988   -2.4471
 A89  C10  C   C     0   0.537  16.7065  -0.5249   -2.3901
 A89  O4   O   O     0  -0.462  16.2987  -1.1415   -1.4233
 A89  C8   C   CH2   0  -0.566  15.4050   1.4275   -3.2699
 A89  C5   C   CR6   0   0.127  14.1583   0.6860   -2.8866
 A89  C6   C   CR16  0  -0.274  13.7076  -0.3787   -3.6607
 A89  C4   C   CR16  0  -0.286  13.4464   1.0237   -1.7405
 A89  C7   C   CR16  0  -0.255  12.5839  -1.0991   -3.2946
 A89  C3   C   CR16  0  -0.272  12.3164   0.3137   -1.3681
 A89  C2   C   CR6   0  -0.131  11.8881  -0.7628   -2.1383
 A89  C1   C   CT    0   0.544  10.6585  -1.5282   -1.7686
 A89  F1   F   F     0  -0.328  10.4018  -1.4201   -0.4387
 A89  F2   F   F     0  -0.335  10.8182  -2.8571   -2.0320
 A89  P1   P   P     0   1.316   9.1629  -0.9599   -2.7128
 A89  O2   O   O     0  -0.670   9.3337  -1.1644   -4.1661
 A89  O1   O   OH1   0  -0.731   8.9486   0.5248   -2.1768
 A89  O3   O   OH1   0  -0.730   7.9255  -1.6575   -1.9912
 A89  N2   N   NH1   0  -0.658  17.1477  -1.1266   -3.5095
 A89  N4   N   NH1   0  -0.640  15.1404  -3.6706   -7.3604
 A89  C11  C   CH1   0  -0.148  17.0531  -2.5549   -3.7028
 A89  C12  C   C     0   0.512  18.1096  -3.3561   -2.9448
 A89  C13  C   CH2   0  -0.475  17.1042  -2.8391   -5.2069
 A89  C14  C   CH2   0  -0.435  16.7659  -4.2702   -5.6059
 A89  C15  C   CH2   0  -0.307  16.3716  -4.3784   -7.0772
 A89  C16  C   C     0   0.525  15.0669  -2.4970   -8.0069
 A89  C17  C   CR6   0  -0.014  13.7199  -1.8384   -8.0092
 A89  C18  C   CR16  0  -0.311  12.8015  -2.0064   -6.9770
 A89  C19  C   CR16  0  -0.242  11.5943  -1.3239   -6.9954
 A89  C20  C   CR16  0  -0.228  11.2844  -0.4754   -8.0484
 A89  C21  C   CR6   0  -0.207  12.2064  -0.3128   -9.0739
 A89  C22  C   CR16  0  -0.241  13.4235  -0.9721   -9.0593
 A89  O5   O   O     0  -0.490  17.9331  -4.5479   -2.7353
 A89  O6   O   O     0  -0.481  16.0188  -1.9654   -8.5621
 A89  I    I   I     0   0.066  11.7512   0.9736  -10.6748
 A89  N3   N   NH2   0  -0.803  19.2193  -2.6995   -2.5917
 A89  H24  H   HCR6  0   0.259  19.1672   2.5551   -5.0744
 A89  H25  H   HCR6  0   0.285  23.4005   2.8245   -2.5702
 A89  H26  H   HCR6  0   0.272  21.4850   1.6785   -1.5687
 A89  H27  H   HCH3  0   0.258  21.6868   3.3922   -7.1889
 A89  H28  H   HCH3  0   0.258  19.9904   3.7103   -6.8397
 A89  H29  H   HCH3  0   0.257  21.2096   4.9285   -6.4810
 A89  H1   H   HNH1  0   0.423  17.6611   2.3753   -3.6678
 A89  H12  H   HCH1  0   0.291  16.5147   1.3424   -1.4154
 A89  H10  H   HCH2  0   0.292  15.2650   2.5020   -3.1300
 A89  H11  H   HCH2  0   0.272  15.6116   1.2687   -4.3310
 A89  H8   H   HCR6  0   0.240  14.2388  -0.6484   -4.5662
 A89  H7   H   HCR6  0   0.262  13.7775   1.8538   -1.1285
 A89  H9   H   HCR6  0   0.264  12.2538  -1.9229   -3.9126
 A89  H6   H   HCR6  0   0.270  11.7835   0.6062   -0.4737
 A89  H30  H   HOH1  0   0.509   9.2707   1.2167   -2.7703
 A89  H31  H   HOH1  0   0.508   7.7253  -2.5523   -2.2985
 A89  H2   H   HNH1  0   0.406  17.4830  -0.5619   -4.2759
 A89  H5   H   HNH1  0   0.407  14.2936  -4.0871   -7.0087
 A89  H13  H   HCH1  0   0.273  16.0860  -2.8973   -3.3230
 A89  H14  H   HCH2  0   0.254  18.0828  -2.5579   -5.6070
 A89  H15  H   HCH2  0   0.246  16.3781  -2.1591   -5.6606
 A89  H16  H   HCH2  0   0.232  15.9453  -4.6498   -4.9910
 A89  H17  H   HCH2  0   0.247  17.6129  -4.9346   -5.4315
 A89  H18  H   HCH2  0   0.263  16.2358  -5.4275   -7.3428
 A89  H19  H   HCH2  0   0.251  17.1568  -3.9817   -7.7192
 A89  H20  H   HCR6  0   0.262  13.0229  -2.6542   -6.1379
 A89  H21  H   HCR6  0   0.287  10.8897  -1.4410   -6.1823
 A89  H22  H   HCR6  0   0.285  10.3392   0.0498   -8.0563
 A89  H23  H   HCR6  0   0.283  14.1451  -0.8296   -9.8519
 A89  H3   H   HNH2  0   0.402  19.9400  -3.1796   -2.0774
 A89  H4   H   HNH2  0   0.410  19.2998  -1.6995   -2.6704

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 A89  I    C21  single    2.104  0.020  2.104
 A89  C20  C21  aromatic  1.389  0.020  1.389
 A89  C20  C19  aromatic  1.387  0.020  1.387
 A89  C21  C22  aromatic  1.384  0.020  1.384
 A89  C19  C18  aromatic  1.387  0.020  1.387
 A89  C22  C17  aromatic  1.393  0.020  1.393
 A89  C18  C17  aromatic  1.392  0.020  1.392
 A89  C17  C16  single    1.499  0.020  1.499
 A89  C16  O6   double    1.223  0.020  1.223
 A89  C16  N4   single    1.342  0.020  1.342
 A89  N4   C15  single    1.448  0.020  1.448
 A89  C15  C14  single    1.527  0.020  1.527
 A89  BR   C27  single    1.887  0.020  1.887
 A89  C14  C13  single    1.524  0.020  1.524
 A89  C30  C26  single    1.498  0.020  1.498
 A89  C13  C11  single    1.532  0.020  1.532
 A89  C27  C26  aromatic  1.395  0.020  1.395
 A89  C27  C28  aromatic  1.388  0.020  1.388
 A89  C26  C25  aromatic  1.393  0.020  1.393
 A89  N3   C12  single    1.337  0.020  1.337
 A89  C28  C29  aromatic  1.383  0.020  1.383
 A89  C25  C24  aromatic  1.391  0.020  1.391
 A89  C11  C12  single    1.527  0.020  1.527
 A89  C11  N2   single    1.444  0.020  1.444
 A89  C12  O5   double    1.223  0.020  1.223
 A89  N2   C10  single    1.345  0.020  1.345
 A89  C29  C24  aromatic  1.391  0.020  1.391
 A89  C24  C23  single    1.491  0.020  1.491
 A89  N1   C23  single    1.347  0.020  1.347
 A89  N1   C9   single    1.446  0.020  1.446
 A89  C23  O7   double    1.224  0.020  1.224
 A89  C10  C9   single    1.527  0.020  1.527
 A89  C10  O4   double    1.217  0.020  1.217
 A89  C8   C9   single    1.540  0.020  1.540
 A89  C8   C5   single    1.500  0.020  1.500
 A89  C6   C5   aromatic  1.391  0.020  1.391
 A89  C6   C7   aromatic  1.384  0.020  1.384
 A89  C5   C4   aromatic  1.391  0.020  1.391
 A89  C7   C2   aromatic  1.391  0.020  1.391
 A89  O2   P1   double    1.478  0.020  1.478
 A89  C4   C3   aromatic  1.386  0.020  1.386
 A89  C2   C3   aromatic  1.391  0.020  1.391
 A89  C2   C1   single    1.495  0.020  1.495
 A89  F2   C1   single    1.364  0.020  1.364
 A89  C1   P1   single    1.858  0.020  1.858
 A89  C1   F1   single    1.359  0.020  1.359
 A89  P1   O1   single    1.593  0.020  1.593
 A89  P1   O3   single    1.593  0.020  1.593
 A89  N1   H1   single    0.860  0.020  1.020
 A89  N2   H2   single    0.860  0.020  1.020
 A89  N3   H3   single    0.860  0.020  1.020
 A89  N3   H4   single    0.860  0.020  1.020
 A89  N4   H5   single    0.860  0.020  1.020
 A89  C3   H6   single    0.930  0.020  1.080
 A89  C4   H7   single    0.930  0.020  1.080
 A89  C6   H8   single    0.930  0.020  1.080
 A89  C7   H9   single    0.930  0.020  1.080
 A89  C8   H10  single    0.970  0.020  1.090
 A89  C8   H11  single    0.970  0.020  1.090
 A89  C9   H12  single    0.970  0.020  1.090
 A89  C11  H13  single    0.970  0.020  1.090
 A89  C13  H14  single    0.970  0.020  1.090
 A89  C13  H15  single    0.970  0.020  1.090
 A89  C14  H16  single    0.970  0.020  1.090
 A89  C14  H17  single    0.970  0.020  1.090
 A89  C15  H18  single    0.970  0.020  1.090
 A89  C15  H19  single    0.970  0.020  1.090
 A89  C18  H20  single    0.930  0.020  1.080
 A89  C19  H21  single    0.930  0.020  1.080
 A89  C20  H22  single    0.930  0.020  1.080
 A89  C22  H23  single    0.930  0.020  1.080
 A89  C25  H24  single    0.930  0.020  1.080
 A89  C28  H25  single    0.930  0.020  1.080
 A89  C29  H26  single    0.930  0.020  1.080
 A89  C30  H27  single    0.970  0.020  1.090
 A89  C30  H28  single    0.970  0.020  1.090
 A89  C30  H29  single    0.970  0.020  1.090
 A89  O1   H30  single    0.850  0.020  0.980
 A89  O3   H31  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 A89  N1   C23  O7   121.51  3.000
 A89  O7   C23  C24  121.39  3.000
 A89  N1   C23  C24  117.09  3.000
 A89  C29  C24  C25  119.09  3.000
 A89  C29  C24  C23  118.02  3.000
 A89  C25  C24  C23  122.88  3.000
 A89  H24  C25  C26  116.92  3.000
 A89  H24  C25  C24  120.78  3.000
 A89  C26  C25  C24  122.29  3.000
 A89  C30  C26  C27  123.15  3.000
 A89  C27  C26  C25  116.86  3.000
 A89  C30  C26  C25  119.99  3.000
 A89  BR   C27  C28  118.08  3.000
 A89  C28  C27  C26  122.04  3.000
 A89  BR   C27  C26  119.88  3.000
 A89  H25  C28  C29  119.58  3.000
 A89  H25  C28  C27  120.82  3.000
 A89  C29  C28  C27  119.60  3.000
 A89  H26  C29  C28  119.33  3.000
 A89  H26  C29  C24  120.54  3.000
 A89  C28  C29  C24  120.13  3.000
 A89  H29  C30  H28  107.78  3.000
 A89  H29  C30  H27  107.35  3.000
 A89  H28  C30  H27  107.80  3.000
 A89  H29  C30  C26  111.69  3.000
 A89  H28  C30  C26  110.43  3.000
 A89  H27  C30  C26  111.62  3.000
 A89  H1   N1   C9   117.21  3.000
 A89  H1   N1   C23  119.47  3.000
 A89  C9   N1   C23  121.43  3.000
 A89  H12  C9   C8   109.22  3.000
 A89  H12  C9   C10  106.47  3.000
 A89  C8   C9   C10  109.61  3.000
 A89  H12  C9   N1   110.90  3.000
 A89  C8   C9   N1   108.01  3.000
 A89  C10  C9   N1   112.61  3.000
 A89  N2   C10  O4   122.98  3.000
 A89  O4   C10  C9   121.30  3.000
 A89  N2   C10  C9   115.53  3.000
 A89  H11  C8   H10  106.95  3.000
 A89  H11  C8   C5   109.47  3.000
 A89  H10  C8   C5   110.30  3.000
 A89  H11  C8   C9   109.11  3.000
 A89  H10  C8   C9   107.92  3.000
 A89  C5   C8   C9   112.91  3.000
 A89  C4   C5   C6   118.59  3.000
 A89  C4   C5   C8   121.05  3.000
 A89  C6   C5   C8   120.35  3.000
 A89  H8   C6   C7   119.30  3.000
 A89  H8   C6   C5   119.76  3.000
 A89  C7   C6   C5   120.94  3.000
 A89  H7   C4   C3   119.35  3.000
 A89  H7   C4   C5   119.68  3.000
 A89  C3   C4   C5   120.96  3.000
 A89  H9   C7   C2   120.44  3.000
 A89  H9   C7   C6   119.55  3.000
 A89  C2   C7   C6   120.01  3.000
 A89  H6   C3   C2   121.03  3.000
 A89  H6   C3   C4   119.05  3.000
 A89  C2   C3   C4   119.92  3.000
 A89  C1   C2   C3   120.83  3.000
 A89  C1   C2   C7   119.56  3.000
 A89  C3   C2   C7   119.56  3.000
 A89  P1   C1   F2   107.11  3.000
 A89  P1   C1   F1   108.73  3.000
 A89  F2   C1   F1   106.77  3.000
 A89  F1   C1   C2   110.90  3.000
 A89  P1   C1   C2   112.32  3.000
 A89  F2   C1   C2   110.78  3.000
 A89  O3   P1   O1    98.70  3.000
 A89  O3   P1   O2   118.33  3.000
 A89  O1   P1   O2   118.39  3.000
 A89  O3   P1   C1   105.13  3.000
 A89  O1   P1   C1   102.85  3.000
 A89  O2   P1   C1   111.38  3.000
 A89  H30  O1   P1   114.56  3.000
 A89  H31  O3   P1   114.96  3.000
 A89  H2   N2   C11  118.25  3.000
 A89  H2   N2   C10  119.38  3.000
 A89  C11  N2   C10  122.15  3.000
 A89  H5   N4   C16  118.94  3.000
 A89  H5   N4   C15  116.39  3.000
 A89  C16  N4   C15  124.63  3.000
 A89  H13  C11  C13  108.20  3.000
 A89  H13  C11  C12  105.97  3.000
 A89  C13  C11  C12  111.53  3.000
 A89  H13  C11  N2   108.72  3.000
 A89  C12  C11  N2   114.01  3.000
 A89  C13  C11  N2   108.22  3.000
 A89  N3   C12  O5   123.59  3.000
 A89  O5   C12  C11  119.76  3.000
 A89  N3   C12  C11  116.59  3.000
 A89  H15  C13  H14  106.41  3.000
 A89  H15  C13  C14  109.15  3.000
 A89  H14  C13  C14  110.14  3.000
 A89  H15  C13  C11  105.66  3.000
 A89  H14  C13  C11  109.96  3.000
 A89  C14  C13  C11  115.09  3.000
 A89  H17  C14  H16  106.35  3.000
 A89  H17  C14  C15  108.15  3.000
 A89  H16  C14  C15  108.87  3.000
 A89  H17  C14  C13  110.97  3.000
 A89  H16  C14  C13  110.21  3.000
 A89  C15  C14  C13  112.10  3.000
 A89  H19  C15  H18  107.25  3.000
 A89  H19  C15  C14  110.85  3.000
 A89  H18  C15  C14  109.57  3.000
 A89  H19  C15  N4   108.64  3.000
 A89  H18  C15  N4   108.46  3.000
 A89  C14  C15  N4   111.92  3.000
 A89  O6   C16  C17  120.49  3.000
 A89  O6   C16  N4   123.78  3.000
 A89  C17  C16  N4   115.73  3.000
 A89  C22  C17  C18  119.58  3.000
 A89  C18  C17  C16  122.59  3.000
 A89  C22  C17  C16  117.74  3.000
 A89  H20  C18  C19  118.85  3.000
 A89  H20  C18  C17  120.80  3.000
 A89  C19  C18  C17  120.34  3.000
 A89  H21  C19  C20  119.41  3.000
 A89  H21  C19  C18  120.23  3.000
 A89  C20  C19  C18  120.36  3.000
 A89  H22  C20  C21  121.20  3.000
 A89  H22  C20  C19  119.86  3.000
 A89  C21  C20  C19  118.94  3.000
 A89  I    C21  C22  119.31  3.000
 A89  C22  C21  C20  121.35  3.000
 A89  I    C21  C20  119.34  3.000
 A89  H23  C22  C21  121.08  3.000
 A89  H23  C22  C17  119.50  3.000
 A89  C21  C22  C17  119.42  3.000
 A89  H4   N3   H3   117.15  3.000
 A89  H4   N3   C12  122.26  3.000
 A89  H3   N3   C12  119.65  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 A89  CONST_01  C27  C26  C25  C24     0.00   0.0  0
 A89  CONST_02  C27  C28  C29  C24     0.00   0.0  0
 A89  CONST_03  C28  C27  C26  C25     0.00   0.0  0
 A89  CONST_04  C28  C29  C24  C25     0.00   0.0  0
 A89  CONST_05  C29  C28  C27  C26     0.00   0.0  0
 A89  CONST_06  C29  C24  C25  C26     0.00   0.0  0
 A89  CONST_07  C2   C7   C6   C5      0.00   0.0  0
 A89  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 A89  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 A89  CONST_10  C3   C2   C7   C6      0.00   0.0  0
 A89  CONST_11  C7   C6   C5   C4      0.00   0.0  0
 A89  CONST_12  C7   C2   C3   C4      0.00   0.0  0
 A89  CONST_13  C20  C21  C22  C17     0.00   0.0  0
 A89  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 A89  CONST_15  C21  C20  C19  C18     0.00   0.0  0
 A89  CONST_16  C21  C22  C17  C18     0.00   0.0  0
 A89  CONST_17  C22  C21  C20  C19     0.00   0.0  0
 A89  CONST_18  C22  C17  C18  C19     0.00   0.0  0
 A89  CONST_19  C26  C25  C24  C23   180.00   0.0  0
 A89  CONST_20  C28  C29  C24  C23   180.00   0.0  0
 A89  CONST_21  C30  C26  C25  C24   180.00   0.0  0
 A89  CONST_22  BR   C27  C26  C25   180.00   0.0  0
 A89  CONST_23  C30  C26  C27  C28   180.00   0.0  0
 A89  CONST_24  BR   C27  C28  C29   180.00   0.0  0
 A89  CONST_25  C7   C6   C5   C8    180.00   0.0  0
 A89  CONST_26  C3   C4   C5   C8    180.00   0.0  0
 A89  CONST_27  C1   C2   C7   C6    180.00   0.0  0
 A89  CONST_28  C1   C2   C3   C4    180.00   0.0  0
 A89  CONST_29  C21  C22  C17  C16   180.00   0.0  0
 A89  CONST_30  C19  C18  C17  C16   180.00   0.0  0
 A89  CONST_31  I    C21  C22  C17   180.00   0.0  0
 A89  CONST_32  I    C21  C20  C19   180.00   0.0  0
 A89  CONST_33  H25  C28  C29  C24   180.00   0.0  0
 A89  CONST_34  H26  C29  C24  C25   180.00   0.0  0
 A89  CONST_35  H24  C25  C26  C27   180.00   0.0  0
 A89  CONST_36  H9   C7   C6   C5    180.00   0.0  0
 A89  CONST_37  H6   C3   C4   C5    180.00   0.0  0
 A89  CONST_38  H7   C4   C5   C6    180.00   0.0  0
 A89  CONST_39  H8   C6   C5   C4    180.00   0.0  0
 A89  CONST_40  H21  C19  C18  C17   180.00   0.0  0
 A89  CONST_41  H22  C20  C19  C18   180.00   0.0  0
 A89  CONST_42  H23  C22  C17  C18   180.00   0.0  0
 A89  CONST_43  H20  C18  C19  C20   180.00   0.0  0
 A89  CONST_44  C9   N1   C23  C24   180.00   0.0  0
 A89  CONST_45  C17  C16  N4   C15   180.00   0.0  0
 A89  CONST_46  H1   N1   C23  C24     0.00   0.0  0
 A89  CONST_47  H5   N4   C16  C17     0.00   0.0  0
 A89  CONST_48  C9   N1   C23  O7      0.00   0.0  0
 A89  CONST_49  C11  N2   C10  C9    180.00   0.0  0
 A89  CONST_50  C11  N2   C10  O4      0.00   0.0  0
 A89  CONST_51  O6   C16  N4   C15     0.00   0.0  0
 A89  CONST_52  H2   N2   C10  C9      0.00   0.0  0
 A89  CONST_53  H3   N3   C12  C11   180.00   0.0  0
 A89  CONST_54  H4   N3   C12  C11     0.00   0.0  0
 A89  Var_01    N1   C23  C24  C25   -20.35  30.0  2
 A89  Var_02    C6   C5   C8   C9   -100.59  30.0  2
 A89  Var_03    F2   C1   C2   C7     39.26  30.0  2
 A89  Var_04    C22  C17  C16  N4   -153.98  30.0  2
 A89  Var_05    H27  C30  C26  C25  -118.29  30.0  2
 A89  Var_06    O2   P1   C1   C2     61.89  30.0  3
 A89  Var_07    C13  C14  C15  N4    -65.27  30.0  3
 A89  Var_08    C15  C14  C13  C11   160.55  30.0  2
 A89  Var_09    C16  N4   C15  C14   105.52  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 A89  chir_01  C9   N1  C10  C8   positiv
 A89  chir_02  C11  N2  C12  C13  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 A89  plan-1  C23  0.020
 A89  plan-1  C24  0.020
 A89  plan-1  C25  0.020
 A89  plan-1  C26  0.020
 A89  plan-1  C27  0.020
 A89  plan-1  C28  0.020
 A89  plan-1  C29  0.020
 A89  plan-1  C30  0.020
 A89  plan-1  BR   0.020
 A89  plan-1  H24  0.020
 A89  plan-1  H25  0.020
 A89  plan-1  H26  0.020
 A89  plan-2  C8   0.020
 A89  plan-2  C5   0.020
 A89  plan-2  C6   0.020
 A89  plan-2  C4   0.020
 A89  plan-2  C7   0.020
 A89  plan-2  C3   0.020
 A89  plan-2  C2   0.020
 A89  plan-2  C1   0.020
 A89  plan-2  H8   0.020
 A89  plan-2  H7   0.020
 A89  plan-2  H9   0.020
 A89  plan-2  H6   0.020
 A89  plan-3  C16  0.020
 A89  plan-3  C17  0.020
 A89  plan-3  C18  0.020
 A89  plan-3  C19  0.020
 A89  plan-3  C20  0.020
 A89  plan-3  C21  0.020
 A89  plan-3  C22  0.020
 A89  plan-3  I    0.020
 A89  plan-3  H20  0.020
 A89  plan-3  H21  0.020
 A89  plan-3  H22  0.020
 A89  plan-3  H23  0.020
 A89  plan-4  C23  0.020
 A89  plan-4  C24  0.020
 A89  plan-4  O7   0.020
 A89  plan-4  N1   0.020
 A89  plan-4  C9   0.020
 A89  plan-4  H1   0.020
 A89  plan-5  C9   0.020
 A89  plan-5  C10  0.020
 A89  plan-5  O4   0.020
 A89  plan-5  N2   0.020
 A89  plan-5  C11  0.020
 A89  plan-5  H2   0.020
 A89  plan-6  C11  0.020
 A89  plan-6  C12  0.020
 A89  plan-6  O5   0.020
 A89  plan-6  N3   0.020
 A89  plan-6  H3   0.020
 A89  plan-6  H4   0.020
 A89  plan-7  N4   0.020
 A89  plan-7  C15  0.020
 A89  plan-7  C16  0.020
 A89  plan-7  C17  0.020
 A89  plan-7  O6   0.020
 A89  plan-7  H5   0.020

